MMsINC Database Search


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MMsINC code: MMs02342003

Type: Ionized
Formula: C₁₆H₁₀NO₆-

SMILES:

O1c2cc(ccc2OC1)/C(=C\c1ccccc1[N+](=O)[O-])/C(=O)[O-]

InChI:

InChI=1/C16H11NO6/c18-16(19)12(7-11-3-1-2-4-13(11)17(20)21)10-5-6-14-15(8-10)23-9-22-14/h1-8H,9H2,(H,18,19)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3816 kcal/mol

Physical Properties
Molecular Weight: 312.257 g/mol	logS: -4.64337	SlogP: 1.614	Reactive groups: 0

Topological Properties
Globularity: 0.168279	Sterimol/B1: 2.18211	Sterimol/B2: 2.81834	Sterimol/B3: 5.53478
Sterimol/B4: 8.01038	Sterimol/L: 13.9108

Surface and Volume Properties
Accessible surface: 505.734	Positive charged surface: 241.612	Negative charged surface: 264.122	Volume: 267.875
Hydrophobic surface: 295.065	Hydrophilic surface: 210.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02342002
NCID-ZINC01716380